Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=50521
bylaska@archive.emsl.pnl.gov:chemdb2/70/53/nwchemarrows-we24365.out-263863-2019-7-11-22:39:19
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 94350 ########################
#
# NWChemJobId: 5d27e04b49db98b296ce90d3
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 11 18:19:59 2019
# - adding tag osmiles:[S]:osmiles to input deck.
#
# - pubchem_synonyms = ['hydrogen sulfide', 'Hydrosulfuric acid', 'sulfane', 'Stink DAMP', 'Sulfur atom', 'Dihydrogen monosulfide', 'Dihydrogen sulfide', 'Sulfureted hydrogen', 'Sulfur hydride', 'Sulfur, precipitated', 'Sewer gas', 'Hydrogen sulphide', '
#
# - queue_number = 94350
# - mformula = S1
# - name = [S]
# - smiles = [S]
# - csmiles = [S]
# - InChI = InChI=1S/S
# - InChIKey = NINIDFKCEFEMDL-UHFFFAOYSA-N
# - pubchem_cid = 402
# - pubchem_smiles = S
# - pubchem_iupac = sulfane
# - pubchem_synonym0 = hydrogen sulfide
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 3
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
#
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#
# ..
# S
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky "
#vtag= osmiles:[S]:osmiles
echo
start dft-b3lyp-S1-94350
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
S 0.000000 0.000000 0.000000
end
basis "ao basis" cartesian print
S library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 3
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.023000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-b3lyp-S1-94350.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
9
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-b3lyp-S1-94350.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
10
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-b3lyp-S1-94350.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
7
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-b3lyp-S1-94350.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
8
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 94350 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bylaska-Latitude-E6520
program = /home/bylaska/bin/nwchem
date = Thu Jul 11 22:01:06 2019
compiled = Sat_Mar_10_20:25:55_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw
prefix = dft-b3lyp-S1-94350.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
---------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
S 31.972070
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
1
geometry
S 0.00000000 0.00000000 0.00000000
Basis "ao basis" -> "" (cartesian)
-----
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 P 8.07994000E-01 1.000000
10 P 2.77460000E-01 1.000000
11 P 7.71410000E-02 1.000000
12 S 4.05000000E-02 1.000000
13 P 4.05000000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
S 31.972070
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 16
Alpha electrons : 9
Beta electrons : 7
Charge : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -397.48025101
Non-variational initial energy
------------------------------
Total energy = -397.187110
1-e energy = -549.324099
2-e energy = 152.136989
HOMO = -0.286138
LUMO = -0.286138
Time after variat. SCF: 0.6
Time prior to 1st pass: 0.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62257112
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -398.1165159591 -3.98D+02 6.25D-03 1.72D-01 0.8
2.64D-03 1.38D-01
d= 0,ls=0.0,diis 2 -398.1314444488 -1.49D-02 2.47D-03 7.39D-03 1.0
2.54D-03 6.87D-03
d= 0,ls=0.0,diis 3 -398.1337757269 -2.33D-03 8.24D-04 3.01D-03 1.2
6.00D-04 2.26D-03
d= 0,ls=0.0,diis 4 -398.1345573156 -7.82D-04 9.57D-05 1.12D-05 1.4
4.41D-05 3.40D-06
d= 0,ls=0.0,diis 5 -398.1345621334 -4.82D-06 6.65D-06 5.08D-08 1.6
1.79D-05 2.25D-07
d= 0,ls=0.0,diis 6 -398.1345622486 -1.15D-07 1.13D-06 5.67D-10 1.8
7.86D-07 2.08D-10
Total DFT energy = -398.134562248560
One electron energy = -549.549658381041
Coulomb energy = 177.061741455369
Exchange-Corr. energy = -25.646645322888
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998927
Total iterative time = 1.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-8.890950D+01
MO Center= 4.2D-18, 8.9D-19, 1.1D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654171 1 S s 1 0.410897 1 S s
Vector 2 Occ=1.000000D+00 E=-7.990771D+00
MO Center= 1.3D-16, -7.2D-17, 4.5D-17, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.589637 1 S s 3 0.522472 1 S s
2 -0.320727 1 S s 1 -0.119652 1 S s
5 0.027301 1 S s
Vector 3 Occ=1.000000D+00 E=-5.959778D+00
MO Center= -4.3D-17, 3.7D-17, -1.3D-16, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.705964 1 S pz 9 0.377928 1 S pz
15 0.059642 1 S pz 10 0.030744 1 S px
Vector 4 Occ=1.000000D+00 E=-5.959778D+00
MO Center= -2.6D-17, -4.2D-17, 8.8D-18, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.564978 1 S py 10 0.423508 1 S px
8 0.302452 1 S py 7 0.226719 1 S px
14 0.047731 1 S py 13 0.035780 1 S px
12 -0.033662 1 S pz
Vector 5 Occ=1.000000D+00 E=-5.940132D+00
MO Center= 2.4D-17, 5.1D-17, 1.6D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.565503 1 S px 11 -0.424688 1 S py
7 0.302777 1 S px 8 -0.227383 1 S py
13 0.046555 1 S px 14 -0.034962 1 S py
Vector 6 Occ=1.000000D+00 E=-7.280658D-01
MO Center= 8.1D-16, 1.5D-15, 4.9D-16, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.730064 1 S s 4 -0.375225 1 S s
6 0.323906 1 S s 3 -0.228104 1 S s
2 0.105980 1 S s 37 0.065840 1 S dzz
35 0.050738 1 S dyy 33 0.040260 1 S dxy
32 0.039051 1 S dxx 1 0.037213 1 S s
Vector 7 Occ=1.000000D+00 E=-3.365913D-01
MO Center= -5.2D-16, 9.4D-16, -1.3D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.624891 1 S pz 15 0.301894 1 S pz
21 0.293520 1 S pz 12 -0.206603 1 S pz
9 -0.108533 1 S pz 25 -0.052549 1 S pz
16 0.039199 1 S px 17 0.032794 1 S py
Vector 8 Occ=1.000000D+00 E=-3.365913D-01
MO Center= -2.8D-16, -1.2D-15, 1.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.500319 1 S py 16 0.374575 1 S px
14 0.241711 1 S py 20 0.235006 1 S py
13 0.180963 1 S px 19 0.175943 1 S px
11 -0.165417 1 S py 10 -0.123843 1 S px
8 -0.086897 1 S py 7 -0.065058 1 S px
Vector 9 Occ=1.000000D+00 E=-2.890533D-01
MO Center= -1.4D-16, 8.1D-16, -9.2D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.482177 1 S px 17 -0.362111 1 S py
19 0.263937 1 S px 13 0.237062 1 S px
20 -0.198214 1 S py 14 -0.178032 1 S py
10 -0.161548 1 S px 11 0.121321 1 S py
7 -0.085296 1 S px 8 0.064057 1 S py
Vector 10 Occ=0.000000D+00 E= 1.254176D-02
MO Center= -1.7D-15, 4.9D-15, -8.2D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.585953 1 S s 6 -1.372159 1 S s
32 0.175684 1 S dxx 35 0.174397 1 S dyy
37 0.172734 1 S dzz 4 0.169216 1 S s
5 -0.157906 1 S s 3 0.070459 1 S s
26 0.035647 1 S dxx 29 0.033441 1 S dyy
Vector 11 Occ=0.000000D+00 E= 5.213051D-02
MO Center= -2.8D-15, -3.7D-15, 8.7D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.253134 1 S py 23 0.933639 1 S px
20 -0.597194 1 S py 19 -0.444915 1 S px
25 -0.298390 1 S pz 21 0.142198 1 S pz
17 -0.104294 1 S py 14 -0.093374 1 S py
16 -0.077709 1 S px 13 -0.069569 1 S px
Vector 12 Occ=0.000000D+00 E= 5.213124D-02
MO Center= 7.7D-16, 8.7D-16, 6.2D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.562427 1 S pz 21 -0.744573 1 S pz
24 0.221686 1 S py 23 0.201803 1 S px
18 -0.130042 1 S pz 15 -0.116421 1 S pz
20 -0.105666 1 S py 19 -0.096140 1 S px
12 0.061173 1 S pz 9 0.030787 1 S pz
Vector 13 Occ=0.000000D+00 E= 5.661722D-02
MO Center= 3.7D-15, -2.8D-15, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.302454 1 S px 24 -0.977473 1 S py
19 -0.656052 1 S px 20 0.492387 1 S py
16 -0.104869 1 S px 13 -0.095970 1 S px
17 0.078694 1 S py 14 0.072023 1 S py
10 0.051160 1 S px 11 -0.038394 1 S py
Vector 14 Occ=0.000000D+00 E= 3.078450D-01
MO Center= -1.0D-14, -1.3D-14, 6.1D-15, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.125869 1 S py 19 1.587839 1 S px
24 -1.426558 1 S py 23 -1.065521 1 S px
17 -0.763658 1 S py 16 -0.570382 1 S px
21 -0.365613 1 S pz 25 0.245344 1 S pz
18 0.131336 1 S pz 14 -0.118559 1 S py
Vector 15 Occ=0.000000D+00 E= 3.078457D-01
MO Center= -5.9D-15, -2.7D-15, -2.9D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.652939 1 S pz 25 -1.780254 1 S pz
18 -0.952989 1 S pz 20 0.262815 1 S py
19 0.258994 1 S px 24 -0.176356 1 S py
23 -0.173805 1 S px 15 -0.147954 1 S pz
12 0.120423 1 S pz 17 -0.094412 1 S py
Vector 16 Occ=0.000000D+00 E= 3.249491D-01
MO Center= -2.0D-14, 1.2D-14, -1.1D-15, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.131399 1 S px 20 -1.600477 1 S py
23 -1.413397 1 S px 24 1.061318 1 S py
16 -0.793685 1 S px 17 0.595987 1 S py
13 -0.115629 1 S px 10 0.098677 1 S px
14 0.086826 1 S py 11 -0.074097 1 S py
Vector 17 Occ=0.000000D+00 E= 3.255221D-01
MO Center= 1.6D-15, 2.2D-15, -1.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.773636 1 S dzz 33 0.743449 1 S dxy
35 0.494787 1 S dyy 32 0.278849 1 S dxx
31 -0.171520 1 S dzz 27 0.164828 1 S dxy
29 0.109698 1 S dyy 26 0.061823 1 S dxx
34 -0.026842 1 S dxz
Vector 18 Occ=0.000000D+00 E= 3.255221D-01
MO Center= 9.6D-16, 1.4D-15, -4.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.237514 1 S dyz 34 0.929217 1 S dxz
30 0.274365 1 S dyz 28 0.206013 1 S dxz
Vector 19 Occ=0.000000D+00 E= 3.490194D-01
MO Center= 2.8D-14, 3.0D-16, 2.9D-14, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.486319 1 S s 5 -1.979090 1 S s
22 -1.667662 1 S s 32 -1.416081 1 S dxx
35 -1.414299 1 S dyy 37 -1.411992 1 S dzz
31 -0.248503 1 S dzz 29 -0.243094 1 S dyy
26 -0.238908 1 S dxx 3 0.122597 1 S s
Vector 20 Occ=0.000000D+00 E= 3.590870D-01
MO Center= 3.2D-15, -2.2D-15, 2.6D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.234932 1 S dxz 36 -0.929860 1 S dyz
28 0.269913 1 S dxz 30 -0.203235 1 S dyz
32 0.068597 1 S dxx 35 -0.039764 1 S dyy
37 -0.028835 1 S dzz
Vector 21 Occ=0.000000D+00 E= 3.590870D-01
MO Center= 1.9D-15, 1.3D-15, -1.6D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.741433 1 S dxx 35 -0.743376 1 S dyy
33 0.433053 1 S dxy 26 0.162051 1 S dxx
29 -0.162476 1 S dyy 34 -0.100807 1 S dxz
27 0.094650 1 S dxy 36 0.039639 1 S dyz
Vector 22 Occ=0.000000D+00 E= 3.715486D-01
MO Center= -1.1D-16, -7.3D-17, 1.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.289300 1 S dxy 37 0.460178 1 S dzz
32 -0.397753 1 S dxx 27 0.279819 1 S dxy
31 0.096933 1 S dzz 26 -0.089266 1 S dxx
6 -0.049612 1 S s 34 0.040034 1 S dxz
36 -0.030065 1 S dyz 5 -0.029252 1 S s
Vector 23 Occ=0.000000D+00 E= 1.310525D+00
MO Center= 2.9D-16, 2.9D-16, -4.2D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.218995 1 S s 32 -3.035373 1 S dxx
35 -3.040836 1 S dyy 37 -3.047894 1 S dzz
5 1.786518 1 S s 4 -1.457104 1 S s
22 -0.989961 1 S s 26 -0.727979 1 S dxx
29 -0.714294 1 S dyy 31 -0.696609 1 S dzz
Vector 24 Occ=0.000000D+00 E= 1.590839D+00
MO Center= 3.4D-17, 1.0D-15, 1.2D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.566543 1 S py 14 -1.420950 1 S py
16 1.171222 1 S px 20 -1.136721 1 S py
13 -1.062369 1 S px 19 -0.849867 1 S px
24 0.597368 1 S py 23 0.446622 1 S px
11 0.328593 1 S py 10 0.245671 1 S px
Vector 25 Occ=0.000000D+00 E= 1.590839D+00
MO Center= 3.8D-16, 1.2D-16, 5.0D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.955626 1 S pz 15 -1.773871 1 S pz
21 -1.419050 1 S pz 25 0.745738 1 S pz
12 0.410205 1 S pz 9 0.171927 1 S pz
16 0.163935 1 S px 17 0.157578 1 S py
13 -0.148699 1 S px 14 -0.142933 1 S py
Vector 26 Occ=0.000000D+00 E= 1.628782D+00
MO Center= -4.9D-16, -4.7D-16, -6.7D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.567879 1 S px 13 1.428542 1 S px
17 1.177457 1 S py 19 1.127210 1 S px
14 -1.072817 1 S py 20 -0.846519 1 S py
23 -0.591777 1 S px 24 0.444416 1 S py
10 -0.330221 1 S px 11 0.247991 1 S py
Vector 27 Occ=0.000000D+00 E= 2.031628D+00
MO Center= -1.2D-15, -1.5D-15, -1.4D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.958609 1 S dzz 27 0.921204 1 S dxy
29 0.613089 1 S dyy 37 0.591470 1 S dzz
33 -0.568390 1 S dxy 35 -0.378281 1 S dyy
26 0.345520 1 S dxx 32 -0.213189 1 S dxx
28 -0.033282 1 S dxz
Vector 28 Occ=0.000000D+00 E= 2.031628D+00
MO Center= 4.7D-17, 1.0D-16, -1.3D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.533398 1 S dyz 28 1.151387 1 S dxz
36 -0.946119 1 S dyz 34 -0.710415 1 S dxz
Vector 29 Occ=0.000000D+00 E= 2.062353D+00
MO Center= -4.0D-17, 1.2D-16, 9.9D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.527339 1 S dxz 30 -1.150329 1 S dyz
34 -0.939252 1 S dxz 36 0.707406 1 S dyz
26 0.090971 1 S dxx 32 -0.055943 1 S dxx
29 -0.055306 1 S dyy 31 -0.035665 1 S dzz
35 0.034011 1 S dyy
Vector 30 Occ=0.000000D+00 E= 2.062353D+00
MO Center= 1.2D-15, -2.0D-16, -6.0D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.916920 1 S dxx 29 -0.919566 1 S dyy
32 -0.563869 1 S dxx 35 0.565496 1 S dyy
27 0.535870 1 S dxy 33 -0.329539 1 S dxy
28 -0.134877 1 S dxz 34 0.082944 1 S dxz
30 0.056681 1 S dyz 36 -0.034857 1 S dyz
Vector 31 Occ=0.000000D+00 E= 2.073442D+00
MO Center= -7.7D-17, 5.7D-16, 3.9D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.594622 1 S dxy 33 -0.979583 1 S dxy
31 0.589559 1 S dzz 26 -0.471541 1 S dxx
32 0.405028 1 S dxx 37 -0.246810 1 S dzz
6 -0.186250 1 S s 5 -0.124266 1 S s
35 0.120665 1 S dyy 4 0.058163 1 S s
Vector 32 Occ=0.000000D+00 E= 3.679301D+00
MO Center= 9.9D-17, 7.4D-17, 2.9D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.879597 1 S s 6 4.863427 1 S s
4 -2.860098 1 S s 32 -2.849526 1 S dxx
35 -2.851933 1 S dyy 37 -2.855043 1 S dzz
26 -2.681034 1 S dxx 29 -2.678337 1 S dyy
31 -2.674851 1 S dzz 22 -0.555396 1 S s
Vector 33 Occ=0.000000D+00 E= 1.211909D+01
MO Center= 5.3D-17, -3.0D-16, -5.9D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.065050 1 S s 3 -3.178249 1 S s
26 -2.278058 1 S dxx 29 -2.277662 1 S dyy
31 -2.277151 1 S dzz 6 2.218401 1 S s
4 1.929113 1 S s 32 -1.395997 1 S dxx
35 -1.396168 1 S dyy 37 -1.396390 1 S dzz
Vector 34 Occ=0.000000D+00 E= 1.721432D+01
MO Center= 1.2D-16, 1.8D-17, 1.7D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.092918 1 S py 8 -0.963412 1 S py
10 0.816965 1 S px 14 -0.746099 1 S py
7 -0.720158 1 S px 13 -0.557715 1 S px
17 0.448571 1 S py 16 0.335310 1 S px
20 -0.274653 1 S py 19 -0.205305 1 S px
Vector 35 Occ=0.000000D+00 E= 1.721432D+01
MO Center= -7.1D-17, -6.5D-17, -5.8D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.364275 1 S pz 9 -1.202614 1 S pz
15 -0.931346 1 S pz 18 0.559945 1 S pz
21 -0.342845 1 S pz 25 0.181363 1 S pz
10 0.118390 1 S px 11 0.115284 1 S py
7 -0.104361 1 S px 8 -0.101623 1 S py
Vector 36 Occ=0.000000D+00 E= 1.723543D+01
MO Center= -2.9D-16, 1.6D-16, 4.9D-18, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.098909 1 S px 7 -0.968385 1 S px
11 -0.825271 1 S py 13 -0.750644 1 S px
8 0.727248 1 S py 14 0.563727 1 S py
16 0.451058 1 S px 17 -0.338741 1 S py
19 -0.275991 1 S px 20 0.207266 1 S py
Vector 37 Occ=0.000000D+00 E= 1.943853D+02
MO Center= -1.9D-18, -2.9D-18, -3.4D-18, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.948122 1 S s 3 -1.729744 1 S s
1 -1.553336 1 S s 5 1.161072 1 S s
4 0.887000 1 S s 26 -0.552939 1 S dxx
29 -0.552936 1 S dyy 31 -0.552934 1 S dzz
6 0.520542 1 S s 32 -0.322157 1 S dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-8.889759D+01
MO Center= 1.2D-18, 3.8D-18, -1.0D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654162 1 S s 1 0.410957 1 S s
Vector 2 Occ=1.000000D+00 E=-7.979991D+00
MO Center= -6.6D-17, 3.4D-18, 5.8D-16, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.591814 1 S s 3 0.520898 1 S s
2 -0.320525 1 S s 1 -0.119593 1 S s
5 0.027193 1 S s
Vector 3 Occ=1.000000D+00 E=-5.937705D+00
MO Center= -6.4D-18, -9.6D-18, -5.3D-16, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.707792 1 S pz 9 0.377257 1 S pz
15 0.059282 1 S pz
Vector 4 Occ=1.000000D+00 E=-5.937705D+00
MO Center= 3.6D-17, -3.7D-17, -6.1D-18, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.566222 1 S py 10 0.424897 1 S px
8 0.301799 1 S py 7 0.226472 1 S px
14 0.047424 1 S py 13 0.035587 1 S px
Vector 5 Occ=1.000000D+00 E=-5.933484D+00
MO Center= 1.9D-16, -1.8D-16, 7.0D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.565813 1 S px 11 -0.424922 1 S py
7 0.302534 1 S px 8 -0.227201 1 S py
13 0.046417 1 S px 14 -0.034859 1 S py
Vector 6 Occ=1.000000D+00 E=-6.347252D-01
MO Center= -5.5D-16, 9.7D-16, -1.2D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.682074 1 S s 4 -0.360333 1 S s
6 0.356983 1 S s 3 -0.230553 1 S s
2 0.105873 1 S s 32 0.053688 1 S dxx
35 0.048886 1 S dyy 37 0.042681 1 S dzz
1 0.037072 1 S s
Vector 7 Occ=1.000000D+00 E=-2.620025D-01
MO Center= 7.2D-16, -9.9D-16, 4.7D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.465910 1 S px 17 -0.349896 1 S py
19 0.286564 1 S px 13 0.233099 1 S px
20 -0.215206 1 S py 14 -0.175056 1 S py
10 -0.158377 1 S px 11 0.118940 1 S py
7 -0.083937 1 S px 8 0.063036 1 S py
Vector 8 Occ=0.000000D+00 E=-1.807177D-01
MO Center= -1.4D-15, -3.0D-16, -3.1D-18, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.444782 1 S py 16 0.334028 1 S px
20 0.314543 1 S py 19 0.236224 1 S px
14 0.218506 1 S py 13 0.164097 1 S px
11 -0.151736 1 S py 10 -0.113953 1 S px
8 -0.080556 1 S py 7 -0.060497 1 S px
Vector 9 Occ=0.000000D+00 E=-1.807167D-01
MO Center= 1.3D-16, 1.2D-16, -1.7D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.556151 1 S pz 21 0.393302 1 S pz
15 0.273217 1 S pz 12 -0.189728 1 S pz
9 -0.100726 1 S pz
Vector 10 Occ=0.000000D+00 E= 1.755462D-02
MO Center= 1.1D-17, 1.1D-14, 1.5D-15, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.626254 1 S s 6 1.518074 1 S s
37 -0.196467 1 S dzz 32 -0.195427 1 S dxx
35 -0.195881 1 S dyy 4 -0.166470 1 S s
5 0.098864 1 S s 3 -0.070454 1 S s
31 -0.034764 1 S dzz 26 -0.034441 1 S dxx
Vector 11 Occ=0.000000D+00 E= 5.600718D-02
MO Center= 5.5D-15, -4.2D-15, -1.1D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.317897 1 S px 24 -0.995450 1 S py
19 -0.686850 1 S px 20 0.518946 1 S py
16 -0.105596 1 S px 13 -0.098017 1 S px
17 0.079788 1 S py 14 0.074053 1 S py
10 0.052750 1 S px 11 -0.039859 1 S py
Vector 12 Occ=0.000000D+00 E= 5.868250D-02
MO Center= -4.8D-15, -6.3D-15, -7.6D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.330637 1 S py 23 1.008174 1 S px
20 -0.723467 1 S py 19 -0.548008 1 S px
25 0.152965 1 S pz 17 -0.114593 1 S py
14 -0.103113 1 S py 16 -0.086798 1 S px
21 -0.083167 1 S pz 13 -0.078110 1 S px
Vector 13 Occ=0.000000D+00 E= 5.868359D-02
MO Center= -5.1D-17, -3.2D-17, 9.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.669248 1 S pz 21 -0.907547 1 S pz
18 -0.143683 1 S pz 24 -0.139395 1 S py
15 -0.129337 1 S pz 20 0.075827 1 S py
12 0.071552 1 S pz 23 -0.069265 1 S px
19 0.037595 1 S px 9 0.036539 1 S pz
Vector 14 Occ=0.000000D+00 E= 3.303301D-01
MO Center= -2.7D-14, 2.0D-14, 5.4D-17, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.121844 1 S px 20 -1.594936 1 S py
23 -1.397734 1 S px 24 1.050626 1 S py
16 -0.809465 1 S px 17 0.608477 1 S py
13 -0.114884 1 S px 10 0.100444 1 S px
14 0.086359 1 S py 11 -0.075505 1 S py
Vector 15 Occ=0.000000D+00 E= 3.341414D-01
MO Center= -1.2D-15, -7.8D-16, -3.5D-14, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.634647 1 S pz 25 -1.726119 1 S pz
18 -1.037642 1 S pz 15 -0.147748 1 S pz
12 0.131183 1 S pz 19 0.081624 1 S px
9 0.075849 1 S pz 23 -0.053470 1 S px
16 -0.032159 1 S px 20 0.028565 1 S py
Vector 16 Occ=0.000000D+00 E= 3.341449D-01
MO Center= -2.4D-15, -3.0D-15, -2.1D-16, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.107170 1 S py 19 1.582300 1 S px
24 -1.380561 1 S py 23 -1.036695 1 S px
17 -0.829896 1 S py 16 -0.623156 1 S px
14 -0.118165 1 S py 11 0.104918 1 S py
13 -0.088729 1 S px 10 0.078780 1 S px
Vector 17 Occ=0.000000D+00 E= 3.651110D-01
MO Center= 2.8D-14, -1.6D-14, 3.3D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.565210 1 S s 5 -1.952869 1 S s
22 -1.639724 1 S s 32 -1.471655 1 S dxx
35 -1.463074 1 S dyy 37 -1.451986 1 S dzz
26 -0.258211 1 S dxx 29 -0.256567 1 S dyy
31 -0.254443 1 S dzz 3 0.125176 1 S s
Vector 18 Occ=0.000000D+00 E= 4.089746D-01
MO Center= 2.2D-16, -5.3D-17, 5.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.225677 1 S dxz 36 -0.925966 1 S dyz
28 0.261065 1 S dxz 30 -0.197227 1 S dyz
32 0.131439 1 S dxx 35 -0.102786 1 S dyy
33 0.038161 1 S dxy 37 -0.028652 1 S dzz
26 0.027996 1 S dxx
Vector 19 Occ=0.000000D+00 E= 4.089746D-01
MO Center= 1.2D-15, -3.7D-16, -9.3D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 -0.739581 1 S dyy 32 0.735190 1 S dxx
33 0.432681 1 S dxy 34 -0.205483 1 S dxz
29 -0.157528 1 S dyy 26 0.156593 1 S dxx
36 0.118477 1 S dyz 27 0.092159 1 S dxy
28 -0.043767 1 S dxz 30 0.025235 1 S dyz
Vector 20 Occ=0.000000D+00 E= 4.116816D-01
MO Center= 3.0D-16, -1.8D-16, 1.7D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.291717 1 S dxy 37 0.485516 1 S dzz
32 -0.374018 1 S dxx 27 0.276584 1 S dxy
6 -0.149261 1 S s 31 0.104640 1 S dzz
26 -0.079405 1 S dxx 5 0.045200 1 S s
34 0.040105 1 S dxz 22 0.036181 1 S s
Vector 21 Occ=0.000000D+00 E= 4.193963D-01
MO Center= 1.8D-16, 2.4D-16, 1.1D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.747424 1 S dzz 33 0.716055 1 S dxy
35 0.481814 1 S dyy 36 -0.326715 1 S dyz
34 -0.280218 1 S dxz 32 0.265609 1 S dxx
31 -0.158573 1 S dzz 27 0.151917 1 S dxy
29 0.102221 1 S dyy 30 -0.069315 1 S dyz
Vector 22 Occ=0.000000D+00 E= 4.193963D-01
MO Center= 7.5D-16, 9.7D-16, 1.1D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.200324 1 S dyz 34 0.891418 1 S dxz
30 0.254659 1 S dyz 33 0.214125 1 S dxy
37 -0.214723 1 S dzz 28 0.189122 1 S dxz
35 0.123926 1 S dyy 32 0.090796 1 S dxx
27 0.045429 1 S dxy 31 -0.045555 1 S dzz
Vector 23 Occ=0.000000D+00 E= 1.341329D+00
MO Center= -3.8D-15, -1.8D-15, -3.7D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.137398 1 S s 32 -3.029442 1 S dxx
35 -3.030055 1 S dyy 37 -3.030848 1 S dzz
5 1.852696 1 S s 4 -1.463247 1 S s
22 -0.972873 1 S s 26 -0.722067 1 S dxx
29 -0.720805 1 S dyy 31 -0.719173 1 S dzz
Vector 24 Occ=0.000000D+00 E= 1.643900D+00
MO Center= 1.6D-15, -1.3D-15, -2.8D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.563986 1 S px 13 1.428429 1 S px
17 1.175618 1 S py 19 1.118540 1 S px
14 -1.073727 1 S py 20 -0.840783 1 S py
23 -0.586832 1 S px 24 0.441109 1 S py
10 -0.330368 1 S px 11 0.248333 1 S py
Vector 25 Occ=0.000000D+00 E= 1.644680D+00
MO Center= 2.3D-15, 3.7D-15, 5.9D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.556345 1 S py 14 1.427758 1 S py
16 -1.172005 1 S px 20 1.112099 1 S py
13 1.075168 1 S px 19 0.837468 1 S px
24 -0.583250 1 S py 23 -0.439217 1 S px
11 -0.331598 1 S py 10 -0.249708 1 S px
Vector 26 Occ=0.000000D+00 E= 1.644681D+00
MO Center= -1.1D-16, 1.8D-15, 3.2D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.947957 1 S pz 15 1.787011 1 S pz
21 1.391926 1 S pz 25 -0.730003 1 S pz
12 -0.415034 1 S pz 9 -0.175221 1 S pz
17 0.095644 1 S py 14 -0.087744 1 S py
20 -0.068342 1 S py 24 0.035842 1 S py
Vector 27 Occ=0.000000D+00 E= 2.087819D+00
MO Center= 1.4D-16, 1.8D-16, 1.4D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.922562 1 S dzz 27 0.883854 1 S dxy
29 0.594705 1 S dyy 37 0.563468 1 S dzz
33 -0.539827 1 S dxy 30 -0.402605 1 S dyz
35 -0.363225 1 S dyy 28 -0.345379 1 S dxz
26 0.327857 1 S dxx 36 0.245897 1 S dyz
Vector 28 Occ=0.000000D+00 E= 2.087819D+00
MO Center= -8.5D-16, -1.1D-15, 4.0D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.481577 1 S dyz 28 1.100315 1 S dxz
36 -0.904896 1 S dyz 34 -0.672034 1 S dxz
27 0.263899 1 S dxy 31 -0.264620 1 S dzz
33 -0.161180 1 S dxy 37 0.161621 1 S dzz
29 0.152699 1 S dyy 26 0.111922 1 S dxx
Vector 29 Occ=0.000000D+00 E= 2.092157D+00
MO Center= 1.1D-15, -7.6D-16, 3.3D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.517263 1 S dxz 30 -1.145496 1 S dyz
34 -0.927525 1 S dxz 36 0.700259 1 S dyz
26 0.147057 1 S dxx 29 -0.111598 1 S dyy
32 -0.089898 1 S dxx 35 0.068221 1 S dyy
27 0.038162 1 S dxy 31 -0.035459 1 S dzz
Vector 30 Occ=0.000000D+00 E= 2.092157D+00
MO Center= 2.5D-16, -3.0D-16, 5.1D-18, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.915089 1 S dyy 26 0.910260 1 S dxx
35 0.559408 1 S dyy 32 -0.556455 1 S dxx
27 0.534904 1 S dxy 33 -0.326995 1 S dxy
28 -0.228322 1 S dxz 34 0.139577 1 S dxz
30 0.127115 1 S dyz 36 -0.077707 1 S dyz
Vector 31 Occ=0.000000D+00 E= 2.095722D+00
MO Center= 1.0D-16, -2.6D-16, -1.8D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.596050 1 S dxy 33 -0.976881 1 S dxy
31 0.561656 1 S dzz 26 -0.500393 1 S dxx
32 0.325992 1 S dxx 37 -0.324047 1 S dzz
28 0.049556 1 S dxz 35 0.042416 1 S dyy
29 -0.037080 1 S dyy 30 -0.037216 1 S dyz
Vector 32 Occ=0.000000D+00 E= 3.716477D+00
MO Center= -3.8D-17, -2.1D-16, 1.0D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.874737 1 S s 6 4.834405 1 S s
4 -2.859115 1 S s 32 -2.839525 1 S dxx
35 -2.839892 1 S dyy 37 -2.840368 1 S dzz
26 -2.674909 1 S dxx 29 -2.673497 1 S dyy
31 -2.671672 1 S dzz 22 -0.551558 1 S s
Vector 33 Occ=0.000000D+00 E= 1.214835D+01
MO Center= 5.1D-17, -5.2D-17, 1.7D-17, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.068527 1 S s 3 -3.177467 1 S s
26 -2.279167 1 S dxx 29 -2.279472 1 S dyy
31 -2.279865 1 S dzz 6 2.216835 1 S s
4 1.928232 1 S s 32 -1.395924 1 S dxx
35 -1.395870 1 S dyy 37 -1.395800 1 S dzz
Vector 34 Occ=0.000000D+00 E= 1.724343D+01
MO Center= 1.3D-16, 2.1D-16, -7.0D-18, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.095684 1 S py 8 -0.966105 1 S py
10 0.824798 1 S px 14 -0.749031 1 S py
7 -0.727256 1 S px 13 -0.563848 1 S px
17 0.449795 1 S py 16 0.338593 1 S px
20 -0.275142 1 S py 19 -0.207119 1 S px
Vector 35 Occ=0.000000D+00 E= 1.724343D+01
MO Center= 3.2D-17, -1.0D-17, -4.6D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.371188 1 S pz 9 -1.209029 1 S pz
15 -0.937371 1 S pz 18 0.562894 1 S pz
21 -0.344325 1 S pz 25 0.182121 1 S pz
11 -0.083011 1 S py 8 0.073194 1 S py
14 0.056748 1 S py 17 -0.034077 1 S py
Vector 36 Occ=0.000000D+00 E= 1.724447D+01
MO Center= -1.7D-17, 2.4D-17, -2.9D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.098901 1 S px 7 -0.968412 1 S px
11 -0.825241 1 S py 13 -0.751038 1 S px
8 0.727248 1 S py 14 0.564006 1 S py
16 0.451088 1 S px 17 -0.338753 1 S py
19 -0.275912 1 S px 20 0.207201 1 S py
Vector 37 Occ=0.000000D+00 E= 1.943963D+02
MO Center= 5.4D-19, 2.3D-19, -3.2D-19, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.948140 1 S s 3 -1.729765 1 S s
1 -1.553325 1 S s 5 1.161153 1 S s
4 0.887025 1 S s 26 -0.552977 1 S dxx
29 -0.552980 1 S dyy 31 -0.552985 1 S dzz
6 0.520538 1 S s 32 -0.322164 1 S dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 9 8 7 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.991 0.991 1.000 0.999
alpha 11 12 13 14 15 16 17 18 19 20
beta 12 13 11 16 15 14 21 22 17 18
overlap 0.956 0.956 1.000 0.990 0.990 1.000 0.962 0.962 0.999 0.996
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 20 23 25 26 24 27 28 29 30
overlap 0.996 0.998 0.999 0.987 0.987 1.000 0.962 0.962 0.998 0.998
alpha 31 32 33 34 35 36 37
beta 31 32 33 34 35 36 37
overlap 1.000 1.000 1.000 0.984 0.984 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 16
Alpha electrons : 9
Beta electrons : 7
Charge : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.07 |
----------------------------------------
| WALL | 0.00 | 0.08 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -398.13456225 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.0
ok ok ok ok
Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -398.134562248560
Line search:
step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -398.134562 mode=accept
new step=-1.00 predicted energy= -398.134562
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
S 31.972070
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -398.134562248560
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 16
Alpha electrons : 9
Beta electrons : 7
Charge : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
charge = 0.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.07 |
----------------------------------------
| WALL | 0.00 | 0.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -398.13456225 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.2
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -398.13456225 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.2
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 S 16.0000 0.00000000 0.00000000 0.00000000
Atomic Mass
-----------
S 31.972070
Effective nuclear repulsion energy (a.u.) 0.0000000000
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Task times cpu: 1.7s wall: 1.9s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
The DFT is already converged
Total DFT energy = -398.134562248560
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2.2 date: Thu Jul 11 22:01:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2.2
Time prior to 1st pass: 2.2
Total DFT energy = -398.134562249204
One electron energy = -549.549745157504
Coulomb energy = 177.061836266626
Exchange-Corr. energy = -25.646653358326
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998928
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.010000 0.000000 0.000000 0.000000 -0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2.8 date: Thu Jul 11 22:01:09 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2.8
Time prior to 1st pass: 2.8
Total DFT energy = -398.134562249204
One electron energy = -549.549745157504
Coulomb energy = 177.061836266626
Exchange-Corr. energy = -25.646653358326
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998928
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S -0.010000 0.000000 0.000000 0.000000 -0.000000 -0.000000
atom: 1 xyz: 2(+) wall time: 3.4 date: Thu Jul 11 22:01:09 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3.4
Time prior to 1st pass: 3.4
Total DFT energy = -398.134562249204
One electron energy = -549.549745157505
Coulomb energy = 177.061836266626
Exchange-Corr. energy = -25.646653358326
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998928
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.000000 0.010000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 4.0 date: Thu Jul 11 22:01:10 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4.0
Time prior to 1st pass: 4.0
Total DFT energy = -398.134562249204
One electron energy = -549.549745157505
Coulomb energy = 177.061836266626
Exchange-Corr. energy = -25.646653358326
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998928
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.000000 -0.010000 0.000000 -0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 4.6 date: Thu Jul 11 22:01:10 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4.6
Time prior to 1st pass: 4.6
Total DFT energy = -398.134562249204
One electron energy = -549.549745157504
Coulomb energy = 177.061836266626
Exchange-Corr. energy = -25.646653358326
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998928
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.000000 0.000000 0.010000 -0.000000 -0.000000 -0.000000
atom: 1 xyz: 3(-) wall time: 5.1 date: Thu Jul 11 22:01:11 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5.2
Time prior to 1st pass: 5.2
Total DFT energy = -398.134562249205
One electron energy = -549.549745157505
Coulomb energy = 177.061836266626
Exchange-Corr. energy = -25.646653358326
Nuclear repulsion energy = 0.000000000000
Numeric. integr. density = 15.999999998928
Total iterative time = 0.4s
--------------------------
Expectation value of S2:
--------------------------
= 2.0034 (Exact = 2.0000)
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 S 0.000000 0.000000 -0.010000 0.000000 -0.000000 0.000000
finite difference hessian delta = 1.0000000000000000E-002
1 2 3
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.0000
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.hess
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
S 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 3.1972070D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 4.42043D-26
2 8.94412D-27 2.85981D-26
3 2.75299D-26 1.47407D-27 -4.96149D-26
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3
Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Dependent rotation vector no. 1
found in ECKART; assuming linear geometry
Dependent rotation vector no. 2
found in ECKART; assuming linear geometry
Dependent rotation vector no. 3
found in ECKART; assuming linear geometry
Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3
----- ----- ----- ----- -----
1 0.00000D+00
2 0.00000D+00 0.00000D+00
3 0.00000D+00 0.00000D+00 0.00000D+00
center of mass
--------------
x = 0.00000000 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000
Rotational Constants
--------------------
A= 0.000000 cm-1 ( 0.000000 K)
B= 0.000000 cm-1 ( 0.000000 K)
C= 0.000000 cm-1 ( 0.000000 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Atom
Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au)
Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au)
Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au)
Total Entropy = 36.303 cal/mol-K
- Translational = 36.303 cal/mol-K (mol. weight = 31.9721)
- Rotational = 0.000 cal/mol-K (symmetry # = 1)
- Vibrational = 0.000 cal/mol-K
Cv (constant volume heat capacity) = 2.979 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 0.000 cal/mol-K
- Vibrational = 0.000 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3
P.Frequency 0.00 0.00 0.00
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 0.00000
vib:animation F
Task times cpu: 3.5s wall: 3.5s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
S 6-311++G(2d,2p) 15 37 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 16.000 2.023
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 0.00000000 0.00000000 0.00000000 2.023
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 128, 0 ) 0
number of -cosmo- surface points = 128
molecular surface = 51.428 angstrom**2
molecular volume = 34.680 angstrom**3
G(cav/disp) = 1.117 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 1
No. of electrons : 16
Alpha electrons : 9
Beta electrons : 7
Charge : 0
Spin multiplicity: 3
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 15
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
S 1.00 88 8.0 590
Grid pruning is: on
Number of quadrature shells: 88
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky
Time after variat. SCF: 5.8
Time prior to 1st pass: 5.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256568
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -398.1345622490 -3.98D+02 1.10D-07 5.22D-12 6.0
1.21D-07 7.95D-12
d= 0,ls=0.0,diis 2 -398.1345622490 -9.15D-12 4.38D-08 7.98D-13 6.2
6.51D-08 3.48D-13
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256024
Stack Space remaining (MW): 62.26 62258772
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -398.1367208618 -2.16D-03 3.72D-04 5.54D-05 6.5
3.50D-04 5.21D-05
d= 0,ls=0.0,diis 2 -398.1367867615 -6.59D-05 8.60D-05 3.93D-06 6.7
3.60D-05 9.76D-07
d= 0,ls=0.0,diis 3 -398.1367885432 -1.78D-06 1.50D-05 1.12D-06 7.0
2.28D-05 1.19D-06
d= 0,ls=0.0,diis 4 -398.1367890253 -4.82D-07 3.07D-06 1.05D-08 7.3
1.88D-05 2.04D-08
d= 0,ls=0.0,diis 5 -398.1367891499 -1.25D-07 2.79D-06 7.49D-09 7.5
1.87D-05 1.25D-08
d= 0,ls=0.0,diis 6 -398.1367892722 -1.22D-07 4.86D-07 6.85D-09 7.8
3.45D-06 1.25D-08
Total DFT energy = -398.136789272226
One electron energy = -549.536768428336
Coulomb energy = 177.043520990860
Exchange-Corr. energy = -25.645839061639
Nuclear repulsion energy = 0.000000000000
COSMO energy = 0.002297226890
Numeric. integr. density = 15.999999998903
Total iterative time = 2.0s
COSMO solvation results
-----------------------
gas phase energy = -398.134562248978
sol phase energy = -398.136789272226
(electrostatic) solvation energy = 0.002227023248 ( 1.40 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-8.891104D+01
MO Center= 5.1D-20, 5.6D-20, -5.3D-20, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654171 1 S s 1 0.410897 1 S s
Vector 2 Occ=1.000000D+00 E=-7.992161D+00
MO Center= 5.9D-16, 1.1D-15, 2.5D-17, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.589627 1 S s 3 0.522487 1 S s
2 -0.320730 1 S s 1 -0.119653 1 S s
5 0.027293 1 S s
Vector 3 Occ=1.000000D+00 E=-5.961078D+00
MO Center= -1.0D-15, -8.8D-16, -2.4D-17, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.566418 1 S py 10 0.422908 1 S px
8 0.303234 1 S py 7 0.226406 1 S px
14 0.047829 1 S py 13 0.035712 1 S px
Vector 4 Occ=1.000000D+00 E=-5.961071D+00
MO Center= -1.0D-18, -1.7D-17, 1.2D-16, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.706761 1 S pz 9 0.378368 1 S pz
15 0.059678 1 S pz
Vector 5 Occ=1.000000D+00 E=-5.941791D+00
MO Center= -6.7D-17, 3.8D-17, -4.7D-18, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.566724 1 S px 11 -0.423048 1 S py
7 0.303427 1 S px 8 -0.226502 1 S py
13 0.046681 1 S px 14 -0.034846 1 S py
Vector 6 Occ=1.000000D+00 E=-7.287793D-01
MO Center= -7.0D-16, -6.9D-16, -1.7D-15, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.731050 1 S s 4 -0.375473 1 S s
6 0.323094 1 S s 3 -0.228238 1 S s
2 0.106041 1 S s 37 0.064009 1 S dzz
35 0.051021 1 S dyy 32 0.040678 1 S dxx
1 0.037234 1 S s 33 0.035282 1 S dxy
Vector 7 Occ=1.000000D+00 E=-3.355355D-01
MO Center= 5.3D-16, 7.9D-16, -1.9D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.503206 1 S py 16 0.376770 1 S px
14 0.243669 1 S py 20 0.231871 1 S py
13 0.182438 1 S px 19 0.173920 1 S px
11 -0.166424 1 S py 10 -0.124615 1 S px
8 -0.087411 1 S py 7 -0.065453 1 S px
Vector 8 Occ=1.000000D+00 E=-3.353226D-01
MO Center= -2.4D-16, -4.5D-16, 4.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.628691 1 S pz 15 0.304481 1 S pz
21 0.289328 1 S pz 12 -0.207930 1 S pz
9 -0.109210 1 S pz 25 -0.051311 1 S pz
Vector 9 Occ=1.000000D+00 E=-2.938156D-01
MO Center= 8.9D-16, -1.1D-15, -2.7D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.479885 1 S px 17 -0.359481 1 S py
19 0.270863 1 S px 13 0.235743 1 S px
20 -0.202535 1 S py 14 -0.176597 1 S py
10 -0.160974 1 S px 11 0.120575 1 S py
7 -0.085005 1 S px 8 0.063671 1 S py
Vector 10 Occ=0.000000D+00 E= 1.237860D-02
MO Center= -2.2D-14, 1.5D-14, -4.0D-15, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.585487 1 S s 6 -1.370585 1 S s
32 0.177973 1 S dxx 35 0.174394 1 S dyy
4 0.169103 1 S s 37 0.169874 1 S dzz
5 -0.158214 1 S s 3 0.070399 1 S s
26 0.035698 1 S dxx 29 0.033401 1 S dyy
Vector 11 Occ=0.000000D+00 E= 5.264219D-02
MO Center= 2.5D-14, -1.6D-14, -4.6D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.348250 1 S px 24 -0.889074 1 S py
19 -0.667352 1 S px 20 0.442003 1 S py
16 -0.117662 1 S px 13 -0.100713 1 S px
17 0.078292 1 S py 14 0.066467 1 S py
10 0.054297 1 S px 11 -0.035972 1 S py
Vector 12 Occ=0.000000D+00 E= 5.376681D-02
MO Center= -1.0D-15, -1.5D-15, -8.7D-18, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.335465 1 S py 23 0.877835 1 S px
20 -0.643268 1 S py 19 -0.420880 1 S px
17 -0.106203 1 S py 14 -0.098821 1 S py
16 -0.069124 1 S px 13 -0.064913 1 S px
11 0.051585 1 S py 10 0.033746 1 S px
Vector 13 Occ=0.000000D+00 E= 5.397809D-02
MO Center= 1.1D-17, -2.0D-17, 1.6D-15, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.598754 1 S pz 21 -0.769778 1 S pz
18 -0.126018 1 S pz 15 -0.118172 1 S pz
12 0.061552 1 S pz 9 0.030907 1 S pz
Vector 14 Occ=0.000000D+00 E= 3.105764D-01
MO Center= 2.6D-14, 3.3D-14, 6.1D-15, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.120071 1 S py 19 1.631889 1 S px
24 -1.419166 1 S py 23 -1.092411 1 S px
17 -0.760321 1 S py 16 -0.585968 1 S px
14 -0.119020 1 S py 11 0.096285 1 S py
13 -0.091471 1 S px 10 0.074152 1 S px
Vector 15 Occ=0.000000D+00 E= 3.109442D-01
MO Center= 1.7D-15, 2.2D-15, -2.2D-14, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.674522 1 S pz 25 -1.789786 1 S pz
18 -0.959534 1 S pz 15 -0.150154 1 S pz
12 0.121504 1 S pz 9 0.069128 1 S pz
20 -0.043408 1 S py 19 0.032229 1 S px
24 0.029052 1 S py
Vector 16 Occ=0.000000D+00 E= 3.180691D-01
MO Center= 2.0D-14, -1.5D-14, -9.4D-16, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.116781 1 S px 20 -1.628892 1 S py
23 -1.410509 1 S px 24 1.085370 1 S py
16 -0.789234 1 S px 17 0.606614 1 S py
13 -0.113771 1 S px 10 0.097868 1 S px
14 0.087703 1 S py 11 -0.075279 1 S py
Vector 17 Occ=0.000000D+00 E= 3.277722D-01
MO Center= -1.5D-15, -1.8D-15, -5.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.237766 1 S dyz 34 0.926824 1 S dxz
30 0.276282 1 S dyz 28 0.206825 1 S dxz
Vector 18 Occ=0.000000D+00 E= 3.278845D-01
MO Center= -5.2D-15, -7.1D-15, -7.7D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.779276 1 S dzz 33 0.744085 1 S dxy
35 0.488451 1 S dyy 32 0.269972 1 S dxx
31 -0.173640 1 S dzz 27 0.165989 1 S dxy
29 0.109441 1 S dyy 26 0.060664 1 S dxx
6 0.032368 1 S s 34 -0.025298 1 S dxz
Vector 19 Occ=0.000000D+00 E= 3.482404D-01
MO Center= -3.9D-14, -7.8D-15, 3.4D-14, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.401086 1 S s 5 -1.947213 1 S s
22 -1.647508 1 S s 37 -1.464630 1 S dzz
35 -1.398099 1 S dyy 32 -1.322432 1 S dxx
31 -0.259041 1 S dzz 29 -0.240114 1 S dyy
26 -0.220074 1 S dxx 33 -0.210548 1 S dxy
Vector 20 Occ=0.000000D+00 E= 3.568126D-01
MO Center= -4.2D-17, 4.6D-16, -1.2D-17, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.755539 1 S dxx 35 -0.731725 1 S dyy
33 0.438056 1 S dxy 26 0.164280 1 S dxx
29 -0.160224 1 S dyy 27 0.095707 1 S dxy
6 -0.055188 1 S s 36 -0.025290 1 S dyz
Vector 21 Occ=0.000000D+00 E= 3.570230D-01
MO Center= -2.7D-16, 2.0D-16, 9.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.240433 1 S dxz 36 -0.928766 1 S dyz
28 0.270770 1 S dxz 30 -0.202791 1 S dyz
33 -0.028729 1 S dxy 37 -0.027848 1 S dzz
Vector 22 Occ=0.000000D+00 E= 3.682692D-01
MO Center= -1.5D-15, -1.2D-15, -7.7D-16, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.270033 1 S dxy 6 1.042447 1 S s
32 -0.636008 1 S dxx 5 -0.352846 1 S s
27 0.272335 1 S dxy 35 -0.263688 1 S dyy
22 -0.260385 1 S s 37 0.214895 1 S dzz
26 -0.129790 1 S dxx 31 0.052746 1 S dzz
Vector 23 Occ=0.000000D+00 E= 1.310109D+00
MO Center= -4.6D-16, 1.5D-15, 2.0D-15, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.219650 1 S s 32 -3.035221 1 S dxx
35 -3.040908 1 S dyy 37 -3.048050 1 S dzz
5 1.785264 1 S s 4 -1.456794 1 S s
22 -0.990110 1 S s 26 -0.726567 1 S dxx
29 -0.713782 1 S dyy 31 -0.697733 1 S dzz
Vector 24 Occ=0.000000D+00 E= 1.591608D+00
MO Center= -1.1D-15, -1.1D-15, -6.0D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.576464 1 S py 14 -1.428991 1 S py
16 1.180867 1 S px 20 -1.144259 1 S py
13 -1.070461 1 S px 19 -0.857076 1 S px
24 0.601118 1 S py 23 0.450261 1 S px
11 0.330300 1 S py 10 0.247435 1 S px
Vector 25 Occ=0.000000D+00 E= 1.591792D+00
MO Center= 5.2D-16, 1.7D-15, -2.6D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.969433 1 S pz 15 -1.785134 1 S pz
21 -1.429494 1 S pz 25 0.750937 1 S pz
12 0.412608 1 S pz 9 0.172971 1 S pz
17 -0.030541 1 S py 14 0.027685 1 S py
Vector 26 Occ=0.000000D+00 E= 1.624619D+00
MO Center= 5.3D-17, -7.7D-16, -1.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.568512 1 S px 13 1.430267 1 S px
17 1.174760 1 S py 19 1.127330 1 S px
14 -1.071162 1 S py 20 -0.844370 1 S py
23 -0.592200 1 S px 24 0.443548 1 S py
10 -0.330799 1 S px 11 0.247737 1 S py
Vector 27 Occ=0.000000D+00 E= 2.032221D+00
MO Center= -1.2D-15, -1.7D-15, 1.0D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.535494 1 S dyz 28 1.148013 1 S dxz
36 -0.948913 1 S dyz 34 -0.709418 1 S dxz
Vector 28 Occ=0.000000D+00 E= 2.032280D+00
MO Center= -4.2D-16, -5.7D-16, 2.3D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.957845 1 S dzz 27 0.921462 1 S dxy
29 0.614932 1 S dyy 37 0.592180 1 S dzz
33 -0.569428 1 S dxy 35 -0.379845 1 S dyy
26 0.343009 1 S dxx 32 -0.211779 1 S dxx
28 -0.031218 1 S dxz
Vector 29 Occ=0.000000D+00 E= 2.060435D+00
MO Center= 6.2D-16, 2.6D-16, -4.7D-18, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.920438 1 S dxx 29 -0.920020 1 S dyy
32 -0.566016 1 S dxx 35 0.565364 1 S dyy
27 0.541313 1 S dxy 33 -0.332773 1 S dxy
30 -0.031456 1 S dyz
Vector 30 Occ=0.000000D+00 E= 2.060545D+00
MO Center= 2.8D-16, -2.1D-16, 1.3D-15, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.535660 1 S dxz 30 -1.148112 1 S dyz
34 -0.944093 1 S dxz 36 0.705873 1 S dyz
27 -0.035707 1 S dxy 31 -0.035541 1 S dzz
Vector 31 Occ=0.000000D+00 E= 2.070624D+00
MO Center= 2.2D-17, 3.4D-17, 8.7D-17, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.592466 1 S dxy 33 -0.977218 1 S dxy
31 0.590629 1 S dzz 26 -0.474626 1 S dxx
32 0.403762 1 S dxx 37 -0.249958 1 S dzz
6 -0.183512 1 S s 5 -0.120727 1 S s
35 0.116588 1 S dyy 4 0.056586 1 S s
Vector 32 Occ=0.000000D+00 E= 3.678486D+00
MO Center= -1.8D-17, -5.3D-17, -1.3D-16, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.879781 1 S s 6 4.864036 1 S s
4 -2.860333 1 S s 32 -2.849579 1 S dxx
35 -2.852232 1 S dyy 37 -2.855565 1 S dzz
26 -2.681291 1 S dxx 29 -2.678344 1 S dyy
31 -2.674640 1 S dzz 22 -0.555469 1 S s
Vector 33 Occ=0.000000D+00 E= 1.211784D+01
MO Center= 1.4D-16, 1.1D-16, 1.3D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.065250 1 S s 3 -3.178238 1 S s
26 -2.278124 1 S dxx 29 -2.277724 1 S dyy
31 -2.277221 1 S dzz 6 2.218525 1 S s
4 1.929041 1 S s 32 -1.396066 1 S dxx
35 -1.396243 1 S dyy 37 -1.396465 1 S dzz
Vector 34 Occ=0.000000D+00 E= 1.721315D+01
MO Center= -1.9D-17, 4.6D-17, -2.0D-18, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.101010 1 S py 8 -0.970526 1 S py
10 0.822388 1 S px 14 -0.751661 1 S py
7 -0.724924 1 S px 13 -0.561444 1 S px
17 0.451942 1 S py 16 0.337571 1 S px
20 -0.276715 1 S py 19 -0.206688 1 S px
Vector 35 Occ=0.000000D+00 E= 1.721317D+01
MO Center= -1.1D-17, 1.8D-17, -2.1D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.374011 1 S pz 9 -1.211171 1 S pz
15 -0.938042 1 S pz 18 0.564007 1 S pz
21 -0.345330 1 S pz 25 0.182670 1 S pz
Vector 36 Occ=0.000000D+00 E= 1.723358D+01
MO Center= -2.1D-16, 1.3D-16, -4.9D-18, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.101121 1 S px 7 -0.970352 1 S px
11 -0.822298 1 S py 13 -0.752107 1 S px
8 0.724641 1 S py 14 0.561661 1 S py
16 0.451904 1 S px 17 -0.337476 1 S py
19 -0.276513 1 S px 20 0.206496 1 S py
Vector 37 Occ=0.000000D+00 E= 1.943838D+02
MO Center= -6.0D-19, 2.4D-18, 1.3D-18, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.948122 1 S s 3 -1.729745 1 S s
1 -1.553336 1 S s 5 1.161075 1 S s
4 0.887000 1 S s 26 -0.552940 1 S dxx
29 -0.552938 1 S dyy 31 -0.552935 1 S dzz
6 0.520544 1 S s 32 -0.322158 1 S dxx
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-8.889905D+01
MO Center= 1.6D-19, 7.2D-21, -1.1D-19, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.654162 1 S s 1 0.410957 1 S s
Vector 2 Occ=1.000000D+00 E=-7.981301D+00
MO Center= 3.9D-16, -3.4D-16, 3.3D-16, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.591817 1 S s 3 0.520902 1 S s
2 -0.320527 1 S s 1 -0.119594 1 S s
5 0.027190 1 S s
Vector 3 Occ=1.000000D+00 E=-5.938870D+00
MO Center= 1.7D-16, 7.6D-17, -1.9D-17, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.567090 1 S py 10 0.423975 1 S px
8 0.302264 1 S py 7 0.225984 1 S px
14 0.047468 1 S py 13 0.035488 1 S px
Vector 4 Occ=1.000000D+00 E=-5.938855D+00
MO Center= 4.9D-17, -3.6D-17, -3.2D-16, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.707938 1 S pz 9 0.377338 1 S pz
15 0.059255 1 S pz
Vector 5 Occ=1.000000D+00 E=-5.935079D+00
MO Center= -1.7D-16, 2.4D-16, 1.8D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.566767 1 S px 11 -0.423645 1 S py
7 0.303037 1 S px 8 -0.226512 1 S py
13 0.046518 1 S px 14 -0.034772 1 S py
Vector 6 Occ=1.000000D+00 E=-6.354159D-01
MO Center= 3.1D-16, 1.4D-15, -2.0D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.681956 1 S s 4 -0.360265 1 S s
6 0.356913 1 S s 3 -0.230579 1 S s
2 0.105878 1 S s 32 0.055719 1 S dxx
35 0.049003 1 S dyy 37 0.040559 1 S dzz
1 0.037073 1 S s
Vector 7 Occ=1.000000D+00 E=-2.668252D-01
MO Center= 1.6D-15, -1.6D-15, 2.4D-16, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.464043 1 S px 17 -0.345797 1 S py
19 0.294683 1 S px 13 0.232019 1 S px
20 -0.219301 1 S py 14 -0.172908 1 S py
10 -0.157987 1 S px 11 0.117723 1 S py
7 -0.083745 1 S px 8 0.062401 1 S py
Vector 8 Occ=0.000000D+00 E=-1.790144D-01
MO Center= 2.6D-17, 4.6D-17, -4.5D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.448103 1 S py 16 0.333748 1 S px
20 0.311367 1 S py 19 0.232248 1 S px
14 0.220201 1 S py 13 0.164002 1 S px
11 -0.152694 1 S py 10 -0.113738 1 S px
8 -0.081065 1 S py 7 -0.060384 1 S px
Vector 9 Occ=0.000000D+00 E=-1.787472D-01
MO Center= -4.6D-16, 1.7D-17, 1.0D-16, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.558913 1 S pz 21 0.387832 1 S pz
15 0.274645 1 S pz 12 -0.190432 1 S pz
9 -0.101100 1 S pz
Vector 10 Occ=0.000000D+00 E= 1.739114D-02
MO Center= 4.4D-15, -7.3D-15, -1.0D-14, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.625787 1 S s 6 1.516395 1 S s
32 -0.197121 1 S dxx 35 -0.195725 1 S dyy
37 -0.193997 1 S dzz 4 -0.166490 1 S s
5 0.099516 1 S s 3 -0.070526 1 S s
31 -0.034729 1 S dzz 26 -0.034349 1 S dxx
Vector 11 Occ=0.000000D+00 E= 5.232312D-02
MO Center= -6.3D-15, 4.6D-15, 2.9D-16, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.319339 1 S px 24 -0.970682 1 S py
19 -0.677420 1 S px 20 0.498191 1 S py
16 -0.115445 1 S px 13 -0.099522 1 S px
17 0.084725 1 S py 14 0.073156 1 S py
10 0.054287 1 S px 11 -0.039879 1 S py
Vector 12 Occ=0.000000D+00 E= 6.020653D-02
MO Center= 1.9D-15, 2.6D-15, 1.4D-18, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.354143 1 S py 23 0.996667 1 S px
20 -0.739517 1 S py 19 -0.544502 1 S px
17 -0.112325 1 S py 14 -0.104366 1 S py
16 -0.082847 1 S px 13 -0.076866 1 S px
11 0.057374 1 S py 10 0.042279 1 S px
Vector 13 Occ=0.000000D+00 E= 6.040344D-02
MO Center= 1.1D-16, -1.6D-16, 1.0D-14, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.681871 1 S pz 21 -0.919288 1 S pz
18 -0.138917 1 S pz 15 -0.129563 1 S pz
12 0.071185 1 S pz 9 0.036292 1 S pz
Vector 14 Occ=0.000000D+00 E= 3.237030D-01
MO Center= 4.2D-14, -3.0D-14, -1.2D-15, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.144478 1 S px 20 -1.574035 1 S py
23 -1.419845 1 S px 24 1.042192 1 S py
16 -0.818955 1 S px 17 0.600768 1 S py
13 -0.115244 1 S px 10 0.101450 1 S px
14 0.084543 1 S py 11 -0.074398 1 S py
Vector 15 Occ=0.000000D+00 E= 3.369282D-01
MO Center= -2.0D-14, -2.7D-14, 1.5D-16, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.123263 1 S py 19 1.558508 1 S px
24 -1.388290 1 S py 23 -1.018996 1 S px
17 -0.834963 1 S py 16 -0.613206 1 S px
14 -0.119613 1 S py 11 0.105683 1 S py
13 -0.087837 1 S px 10 0.077635 1 S px
Vector 16 Occ=0.000000D+00 E= 3.372861D-01
MO Center= 1.9D-15, -1.6D-15, 6.7D-15, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 2.633107 1 S pz 25 -1.721125 1 S pz
18 -1.035587 1 S pz 15 -0.148433 1 S pz
12 0.131105 1 S pz 9 0.075784 1 S pz
20 -0.040133 1 S py 19 0.028566 1 S px
24 0.026230 1 S py
Vector 17 Occ=0.000000D+00 E= 3.647486D-01
MO Center= -2.0D-14, 6.1D-14, -5.6D-15, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.557354 1 S s 5 -1.951516 1 S s
22 -1.638569 1 S s 37 -1.484699 1 S dzz
35 -1.458993 1 S dyy 32 -1.437346 1 S dxx
31 -0.260476 1 S dzz 29 -0.255966 1 S dyy
26 -0.252127 1 S dxx 3 0.125472 1 S s
Vector 18 Occ=0.000000D+00 E= 4.067731D-01
MO Center= -2.2D-16, 1.3D-16, -5.0D-18, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.760271 1 S dxx 35 -0.738889 1 S dyy
33 0.413511 1 S dxy 26 0.161366 1 S dxx
29 -0.157188 1 S dyy 27 0.087852 1 S dxy
Vector 19 Occ=0.000000D+00 E= 4.069930D-01
MO Center= -1.2D-15, 8.6D-16, -7.7D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.248683 1 S dxz 36 -0.925508 1 S dyz
28 0.265421 1 S dxz 30 -0.196760 1 S dyz
33 -0.033287 1 S dxy 37 -0.029472 1 S dzz
Vector 20 Occ=0.000000D+00 E= 4.083258D-01
MO Center= -1.9D-15, -1.8D-15, -1.8D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.303842 1 S dxy 32 -0.469454 1 S dxx
37 0.368057 1 S dzz 6 0.338473 1 S s
27 0.277966 1 S dxy 35 -0.121370 1 S dyy
26 -0.095836 1 S dxx 5 -0.089670 1 S s
31 0.082760 1 S dzz 22 -0.078550 1 S s
Vector 21 Occ=0.000000D+00 E= 4.219324D-01
MO Center= 1.0D-17, 3.5D-17, -7.0D-16, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.248828 1 S dyz 34 0.925683 1 S dxz
30 0.266584 1 S dyz 28 0.197570 1 S dxz
Vector 22 Occ=0.000000D+00 E= 4.220471D-01
MO Center= -1.3D-16, -2.5D-16, 2.2D-15, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.776825 1 S dzz 33 0.735714 1 S dxy
35 0.504738 1 S dyy 32 0.281630 1 S dxx
31 -0.165987 1 S dzz 27 0.157042 1 S dxy
29 0.107672 1 S dyy 26 0.060024 1 S dxx
34 -0.025023 1 S dxz
Vector 23 Occ=0.000000D+00 E= 1.340909D+00
MO Center= 1.7D-15, -1.3D-16, 2.7D-15, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.138129 1 S s 32 -3.029394 1 S dxx
35 -3.030096 1 S dyy 37 -3.030966 1 S dzz
5 1.851629 1 S s 4 -1.462982 1 S s
22 -0.973048 1 S s 26 -0.720464 1 S dxx
29 -0.720503 1 S dyy 31 -0.720568 1 S dzz
Vector 24 Occ=0.000000D+00 E= 1.639827D+00
MO Center= -2.7D-15, 1.4D-15, -3.7D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -1.577951 1 S px 13 1.442390 1 S px
17 1.154928 1 S py 19 1.128388 1 S px
14 -1.055610 1 S py 20 -0.825902 1 S py
23 -0.592425 1 S px 24 0.433615 1 S py
10 -0.333791 1 S px 11 0.244263 1 S py
Vector 25 Occ=0.000000D+00 E= 1.645646D+00
MO Center= -4.8D-16, -2.0D-16, -5.8D-16, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 -1.574540 1 S py 14 1.443598 1 S py
16 -1.152505 1 S px 20 1.125411 1 S py
13 1.056760 1 S px 19 0.823744 1 S px
24 -0.590058 1 S py 23 -0.431892 1 S px
11 -0.335133 1 S py 10 -0.245349 1 S px
Vector 26 Occ=0.000000D+00 E= 1.645842D+00
MO Center= -1.3D-15, -1.4D-15, -4.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -1.951032 1 S pz 15 1.788750 1 S pz
21 1.394518 1 S pz 25 -0.731117 1 S pz
12 -0.415258 1 S pz 9 -0.175360 1 S pz
17 0.028994 1 S py 14 -0.026585 1 S py
Vector 27 Occ=0.000000D+00 E= 2.088680D+00
MO Center= 9.0D-16, 1.1D-15, 1.1D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.522739 1 S dyz 28 1.168701 1 S dxz
36 -0.931355 1 S dyz 34 -0.714763 1 S dxz
Vector 28 Occ=0.000000D+00 E= 2.088737D+00
MO Center= 5.6D-16, 6.7D-16, 1.5D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 -0.953519 1 S dzz 27 0.944571 1 S dxy
29 0.603581 1 S dyy 37 0.583531 1 S dzz
33 -0.577707 1 S dxy 35 -0.368908 1 S dyy
26 0.350212 1 S dxx 32 -0.213905 1 S dxx
28 -0.032503 1 S dxz
Vector 29 Occ=0.000000D+00 E= 2.090391D+00
MO Center= 8.2D-16, 6.8D-16, -7.4D-19, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.928066 1 S dyy 26 0.919633 1 S dxx
35 0.566964 1 S dyy 32 -0.561945 1 S dxx
27 0.520834 1 S dxy 33 -0.318215 1 S dxy
30 -0.032971 1 S dyz
Vector 30 Occ=0.000000D+00 E= 2.090510D+00
MO Center= 5.3D-18, -9.0D-18, 1.4D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.522086 1 S dxz 30 -1.168165 1 S dyz
34 -0.930028 1 S dxz 36 0.713825 1 S dyz
31 -0.036929 1 S dzz 27 -0.036132 1 S dxy
Vector 31 Occ=0.000000D+00 E= 2.093159D+00
MO Center= -3.1D-16, -1.9D-16, 6.6D-16, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 1.587849 1 S dxy 33 -0.970798 1 S dxy
31 0.571560 1 S dzz 26 -0.501808 1 S dxx
37 -0.333583 1 S dzz 32 0.322694 1 S dxx
28 0.050405 1 S dxz 29 -0.046396 1 S dyy
35 0.044277 1 S dyy 30 -0.038396 1 S dyz
Vector 32 Occ=0.000000D+00 E= 3.715800D+00
MO Center= -5.0D-17, -6.4D-17, 5.4D-17, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.874838 1 S s 6 4.834892 1 S s
4 -2.859311 1 S s 32 -2.839536 1 S dxx
35 -2.840094 1 S dyy 37 -2.840790 1 S dzz
26 -2.675120 1 S dxx 29 -2.673496 1 S dyy
31 -2.671461 1 S dzz 22 -0.551622 1 S s
Vector 33 Occ=0.000000D+00 E= 1.214729D+01
MO Center= -4.4D-17, -9.3D-17, 3.0D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.068707 1 S s 3 -3.177452 1 S s
26 -2.279222 1 S dxx 29 -2.279540 1 S dyy
31 -2.279941 1 S dzz 6 2.216947 1 S s
4 1.928167 1 S s 32 -1.395987 1 S dxx
35 -1.395933 1 S dyy 37 -1.395864 1 S dzz
Vector 34 Occ=0.000000D+00 E= 1.724242D+01
MO Center= 1.3D-16, 2.8D-16, 3.0D-18, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.080273 1 S py 8 -0.952509 1 S py
10 0.849100 1 S px 7 -0.748658 1 S px
14 -0.738542 1 S py 13 -0.580485 1 S px
17 0.443519 1 S py 16 0.348600 1 S px
20 -0.271302 1 S py 19 -0.213240 1 S px
Vector 35 Occ=0.000000D+00 E= 1.724245D+01
MO Center= -9.0D-18, 1.8D-17, -7.6D-16, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.373743 1 S pz 9 -1.211258 1 S pz
15 -0.939174 1 S pz 18 0.564007 1 S pz
21 -0.345004 1 S pz 25 0.182475 1 S pz
Vector 36 Occ=0.000000D+00 E= 1.724269D+01
MO Center= 5.5D-17, -4.0D-17, -1.0D-17, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.080511 1 S px 7 -0.952216 1 S px
11 -0.849067 1 S py 8 0.748272 1 S py
13 -0.738420 1 S px 14 0.580264 1 S py
16 0.443476 1 S px 17 -0.348492 1 S py
19 -0.271265 1 S px 20 0.213165 1 S py
Vector 37 Occ=0.000000D+00 E= 1.943949D+02
MO Center= 2.7D-18, 3.6D-18, 4.5D-19, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.948140 1 S s 3 -1.729766 1 S s
1 -1.553325 1 S s 5 1.161156 1 S s
4 0.887025 1 S s 26 -0.552978 1 S dxx
29 -0.552982 1 S dyy 31 -0.552987 1 S dzz
6 0.520540 1 S s 32 -0.322165 1 S dxx
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 4 5 6 8 9 7 10
overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.994 0.994 1.000 0.999
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 13 15 16 14 21 22 17 18
overlap 0.998 0.994 0.995 0.996 0.996 0.999 1.000 1.000 0.992 1.000
alpha 21 22 23 24 25 26 27 28 29 30
beta 19 20 23 25 26 24 27 28 29 30
overlap 1.000 0.991 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000
alpha 31 32 33 34 35 36 37
beta 31 32 33 34 35 36 37
overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 2.0035 (Exact = 2.0000)
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-S1-94350.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
max element 0.25166681371525362
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-S1-94350.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.87097815082644958
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-S1-94350.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 7 is plotted
max element 0.24740857666852792
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-S1-94350.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 8 is plotted
max element 0.24014042184863293
Task times cpu: 1.6s wall: 1.6s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1533 1533 1.30e+05 4425 1359 0 0 5769
number of processes/call 1.01e+00 1.15e+00 1.34e+00 0.00e+00 0.00e+00
bytes total: 3.64e+07 1.04e+07 1.47e+07 0.00e+00 0.00e+00 4.62e+04
bytes remote: 1.06e+06 5.25e+05 9.69e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 711888 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 80104 29278024
maximum total K-bytes 81 29279
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 13.8s wall: 14.4s
# MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.